5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione

C8H11NS3 — CID 154549853

IUPAC5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione
SMILESCN1C(=S)C2CCSC2=CC1S
InChIInChI=1S/C8H11NS3/c1-9-7(10)4-6-5(8(9)11)2-3-12-6/h4-5,7,10H,2-3H2,1H3
InChIKeyHKLSNFJNQRGBGA-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.15
Rot. Bonds

About 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione

5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione (PubChem CID 154549853) has the molecular formula C8H11NS3 and a molecular weight of 217.38 g/mol. Its IUPAC name is 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione.

Molecular Properties

Compound Name5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione
PubChem CID154549853
Molecular FormulaC8H11NS3
Molecular Weight217.38 g/mol
Exact Mass217.01
IUPAC Name5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione
SMILESCN1C(=S)C2CCSC2=CC1S
InChIInChI=1S/C8H11NS3/c1-9-7(10)4-6-5(8(9)11)2-3-12-6/h4-5,7,10H,2-3H2,1H3
InChIKeyHKLSNFJNQRGBGA-UHFFFAOYSA-N
XLogP2.15
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 22085288
5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 87205343
(2E)-N-ethyl-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
CID 88873806
5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 89313632
5-Tert-butyl-4-sulfanyl-2,3,3a,4-tetrahydrothieno[3,2-c]pyridine-6-thione
CID 142135477
5-tert-butyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 142135609
5-propyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 142135833
ethane;5-methyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 142135863
3-ethyl-1-methyl-4-methylsulfanyl-3H-pyridine-2,6-dithione
CID 142927887
5-methyl-6-methylidene-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4-thione
CID 142927924
ethane;3-ethyl-1-methyl-4-methylsulfanyl-3H-pyridine-2,6-dithione
CID 143080069
ethane;3-ethyl-4-ethylsulfanyl-1-methyl-3H-pyridine-2,6-dithione
CID 143080095

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione?
The IUPAC name of 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione (CID 154549853) is 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione.
What is the SMILES notation for 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione?
The canonical SMILES for 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione is CN1C(=S)C2CCSC2=CC1S.
What is the InChIKey of 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione?
The InChIKey is HKLSNFJNQRGBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS3/c1-9-7(10)4-6-5(8(9)11)2-3-12-6/h4-5,7,10H,2-3H2,1H3.
What are the key properties of 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione?
5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione has a molecular weight of 217.38 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-sulfanyl-2,3,3a,6-tetrahydrothieno[3,2-c]pyridine-4-thione is sourced from PubChem (CID 154549853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).